1-(1-iodo-2-methylpropan-2-yl)oxy-4-methoxycyclohexane

C11H21IO2 — CID 165493535

IUPAC1-(1-iodo-2-methylpropan-2-yl)oxy-4-methoxycyclohexane
SMILESCOC1CCC(OC(C)(C)CI)CC1
InChIInChI=1S/C11H21IO2/c1-11(2,8-12)14-10-6-4-9(13-3)5-7-10/h9-10H,4-8H2,1-3H3
InChIKeyKZNZSCBAPIHISZ-UHFFFAOYSA-N
MW312.19 g/mol
LogP3.17
Rot. Bonds4

About 1-(1-iodo-2-methylpropan-2-yl)oxy-4-methoxycyclohexane

1-(1-iodo-2-methylpropan-2-yl)oxy-4-methoxycyclohexane (PubChem CID 165493535) has the molecular formula C11H21IO2 and a molecular weight of 312.19 g/mol. Its IUPAC name is 1-(1-iodo-2-methylpropan-2-yl)oxy-4-methoxycyclohexane.

Molecular Properties

Compound Name1-(1-iodo-2-methylpropan-2-yl)oxy-4-methoxycyclohexane
PubChem CID165493535
Molecular FormulaC11H21IO2
Molecular Weight312.19 g/mol
Exact Mass312.06
IUPAC Name1-(1-iodo-2-methylpropan-2-yl)oxy-4-methoxycyclohexane
SMILESCOC1CCC(OC(C)(C)CI)CC1
InChIInChI=1S/C11H21IO2/c1-11(2,8-12)14-10-6-4-9(13-3)5-7-10/h9-10H,4-8H2,1-3H3
InChIKeyKZNZSCBAPIHISZ-UHFFFAOYSA-N
XLogP3.17
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-iodo-2-methylpropan-2-yl)oxy-4-methoxycyclohexane?
The IUPAC name of 1-(1-iodo-2-methylpropan-2-yl)oxy-4-methoxycyclohexane (CID 165493535) is 1-(1-iodo-2-methylpropan-2-yl)oxy-4-methoxycyclohexane.
What is the SMILES notation for 1-(1-iodo-2-methylpropan-2-yl)oxy-4-methoxycyclohexane?
The canonical SMILES for 1-(1-iodo-2-methylpropan-2-yl)oxy-4-methoxycyclohexane is COC1CCC(OC(C)(C)CI)CC1.
What is the InChIKey of 1-(1-iodo-2-methylpropan-2-yl)oxy-4-methoxycyclohexane?
The InChIKey is KZNZSCBAPIHISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21IO2/c1-11(2,8-12)14-10-6-4-9(13-3)5-7-10/h9-10H,4-8H2,1-3H3.
What are the key properties of 1-(1-iodo-2-methylpropan-2-yl)oxy-4-methoxycyclohexane?
1-(1-iodo-2-methylpropan-2-yl)oxy-4-methoxycyclohexane has a molecular weight of 312.19 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-iodo-2-methylpropan-2-yl)oxy-4-methoxycyclohexane is sourced from PubChem (CID 165493535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).